methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C15H19NO4 — CID 69262978

IUPACmethyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(C)Oc2c(C)cc(C)cc21
InChIInChI=1S/C15H19NO4/c1-9-7-10(2)14-12(8-9)16(6-5-13(17)19-4)15(18)11(3)20-14/h7-8,11H,5-6H2,1-4H3
InChIKeyHFTIEKIFLUBDHM-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.98
Rot. Bonds3

About methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 69262978) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID69262978
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(C)Oc2c(C)cc(C)cc21
InChIInChI=1S/C15H19NO4/c1-9-7-10(2)14-12(8-9)16(6-5-13(17)19-4)15(18)11(3)20-14/h7-8,11H,5-6H2,1-4H3
InChIKeyHFTIEKIFLUBDHM-UHFFFAOYSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 69262978) is methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is COC(=O)CCN1C(=O)C(C)Oc2c(C)cc(C)cc21.
What is the InChIKey of methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is HFTIEKIFLUBDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-7-10(2)14-12(8-9)16(6-5-13(17)19-4)15(18)11(3)20-14/h7-8,11H,5-6H2,1-4H3.
What are the key properties of methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 277.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 69262978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).